The rapid advancement of artificial intelligence, particularly autonomous agentic systems based on Large Language Models (LLMs), presents new opportunities to accelerate drug discovery by improving in-silico modeling and reducing dependence on costly experimental trials. Current AI agent-based systems demonstrate proficiency in solving programming challenges and conducting research, indicating an emerging potential to develop software capable of addressing complex problems such as pharmaceutical design and drug discovery. This paper introduces DO Challenge, a benchmark designed to evaluate the decision-making abilities of AI agents in a single, complex problem resembling virtual screening scenarios. The benchmark challenges systems to independently develop, implement, and execute efficient strategies for identifying promising molecular structures from extensive datasets, while navigating chemical space, selecting models, and managing limited resources in a multi-objective context. We also discuss insights from the DO Challenge 2025, a competition based on the proposed benchmark, which showcased diverse strategies explored by human participants. Furthermore, we present the Deep Thought multi-agent system, which demonstrated strong performance on the benchmark, outperforming most human teams. Among the language models tested, Claude 3.7 Sonnet, Gemini 2.5 Pro and o3 performed best in primary agent roles, and GPT-4o, Gemini 2.0 Flash were effective in auxiliary roles. While promising, the system's performance still fell short of expert-designed solutions and showed high instability, highlighting both the potential and current limitations of AI-driven methodologies in transforming drug discovery and broader scientific research.

As a fundamental task in machine learning, text classification plays a crucial role in many areas. With the rapid scaling of Large Language Models (LLMs), particularly through reinforcement learning (RL), there is a growing need for more capable discriminators. Consequently, advances in classification are becoming increasingly vital for enhancing the overall capabilities of LLMs. Traditional discriminative methods map text to labels but overlook LLMs' intrinsic generative strengths. Generative classification addresses this by prompting the model to directly output labels. However, existing studies still rely on simple SFT alone, seldom probing the interplay between training and inference prompts, and no work has systematically leveraged RL for generative text classifiers and unified SFT, RL, and inference-time prompting in one framework. We bridge this gap with GenCLS++, a framework that jointly optimizes SFT and RL while systematically exploring five high-level strategy dimensions-in-context learning variants, category definitions, explicit uncertainty labels, semantically irrelevant numeric labels, and perplexity-based decoding-during both training and inference. After an SFT "policy warm-up," we apply RL with a simple rule-based reward, yielding sizable extra gains. Across seven datasets, GenCLS++ achieves an average accuracy improvement of 3.46% relative to the naive SFT baseline; on public datasets, this improvement rises to 4.00%. Notably, unlike reasoning-intensive tasks that benefit from explicit thinking processes, we find that classification tasks perform better without such reasoning steps. These insights into the role of explicit reasoning provide valuable guidance for future LLM applications.

Vector quantization, a problem rooted in Shannon's source coding theory, aims to quantize high-dimensional Euclidean vectors while minimizing distortion in their geometric structure. We propose TurboQuant to address both mean-squared error (MSE) and inner product distortion, overcoming limitations of existing methods that fail to achieve optimal distortion rates. Our data-oblivious algorithms, suitable for online applications, achieve near-optimal distortion rates (within a small constant factor) across all bit-widths and dimensions. TurboQuant achieves this by randomly rotating input vectors, inducing a concentrated Beta distribution on coordinates, and leveraging the near-independence property of distinct coordinates in high dimensions to simply apply optimal scalar quantizers per each coordinate. Recognizing that MSE-optimal quantizers introduce bias in inner product estimation, we propose a two-stage approach: applying an MSE quantizer followed by a 1-bit Quantized JL (QJL) transform on the residual, resulting in an unbiased inner product quantizer. We also provide a formal proof of the information-theoretic lower bounds on best achievable distortion rate by any vector quan-tizer, demonstrating that TurboQuant closely matches these bounds, differing only by a small constant ( 2. 7) factor. Experimental results validate our theoretical findings, showing that for KV cache quantization, we achieve absolute quality neutrality with 3.5 bits per channel and marginal quality degradation with 2.5 bits per channel. Furthermore, in nearest neighbor search tasks, our method outperforms existing product quantization techniques in recall while reducing indexing time to virtually zero. 1 Introduction Vector quantization (VQ) in Euclidean space is crucial for efficiently handling high-dimensional vectors across a spectrum of computational domains, from training and deploying large-scale AI and deep learning models to powering vector databases for search/retrieval systems. The core objective is to compress high dimensional vectors by quantizing them-converting floating-point coordinate values to low-bitwidth integers-while minimizing distortion, quantified by metrics such as 1 arXiv:2504.19874v1 By preserving these properties, inner product queries can be answered rapidly, with minimal latency, and using reduced computational and communication resources. This problem's roots trace back to Shannon's seminal work on Source Coding theory [48, 49], which established that the least distortion achievable by block source codes, now known as vector quan-tizers, is defined by the Shannon distortion-rate function, determined by the statistical properties of the source and the chosen distortion measure, such as MSE. Today, VQ plays a critical role in fundamental computational domains, including AI, deep learning, and search systems. A key application of VQ is in the deployment of AI models, including large language models (LLMs) [5, 18, 7, 52].

In this work, we introduce Segmentation to Human-Object Interaction (\textit{\textbf{Seg2HOI}}) approach, a novel framework that integrates segmentation-based vision foundation models with the human-object interaction task, distinguished from traditional detection-based Human-Object Interaction (HOI) methods. Our approach enhances HOI detection by not only predicting the standard triplets but also introducing quadruplets, which extend HOI triplets by including segmentation masks for human-object pairs. More specifically, Seg2HOI inherits the properties of the vision foundation model (e.g., promptable and interactive mechanisms) and incorporates a decoder that applies these attributes to HOI task. Despite training only for HOI, without additional training mechanisms for these properties, the framework demonstrates that such features still operate efficiently. Extensive experiments on two public benchmark datasets demonstrate that Seg2HOI achieves performance comparable to state-of-the-art methods, even in zero-shot scenarios. Lastly, we propose that Seg2HOI can generate HOI quadruplets and interactive HOI segmentation from novel text and visual prompts that were not used during training, making it versatile for a wide range of applications by leveraging this flexibility.

Plant phenotyping increasingly relies on (semi-)automated image-based analysis workflows to improve its accuracy and scalability. However, many existing solutions remain overly complex, difficult to reimplement and maintain, and pose high barriers for users without substantial computational expertise. To address these challenges, we introduce PhenoAssistant: a pioneering AI-driven system that streamlines plant phenotyping via intuitive natural language interaction. PhenoAssistant leverages a large language model to orchestrate a curated toolkit supporting tasks including automated phenotype extraction, data visualisation and automated model training. We validate PhenoAssistant through several representative case studies and a set of evaluation tasks. By significantly lowering technical hurdles, PhenoAssistant underscores the promise of AI-driven methodologies to democratising AI adoption in plant biology.

In this paper, we introduce the Multilingual Moral Reasoning Benchmark (MMRB) to evaluate the moral reasoning abilities of large language models (LLMs) across five typologically diverse languages and three levels of contextual complexity: sentence, paragraph, and document. Our results show moral reasoning performance degrades with increasing context complexity, particularly for low-resource languages such as Vietnamese. We further fine-tune the open-source LLaMA-3-8B model using curated monolingual data for alignment and poisoning. Surprisingly, low-resource languages have a stronger impact on multilingual reasoning than high-resource ones, highlighting their critical role in multilingual NLP.

Retrieval-augmented generation (RAG) has become a trans-formative approach for enhancing large language models (LLMs) by grounding their outputs in external knowledge sources. Yet, a critical question persists: how can vast volumes of external knowledge be managed effectively within the input constraints of LLMs? Traditional methods address this by chunking external documents into smaller, fixed-size segments. While this approach alleviates input limitations, it often fragments context, resulting in incomplete retrieval and diminished coherence in generation. To overcome these shortcomings, two advanced techniques--late chunking and contextual retrieval--have been introduced, both aiming to preserve global context. Despite their potential, their comparative strengths and limitations remain unclear. This study presents a rigorous analysis of late chunking and contextual retrieval, evaluating their effectiveness and efficiency in optimizing RAG systems. Our results indicate that contextual retrieval preserves semantic coherence more effectively but requires greater computational resources. In contrast, late chunking offers higher efficiency but tends to sacrifice relevance and completeness.

Large language models (LLMs) have significantly advanced the natural language processing paradigm but impose substantial demands on memory and computational resources. Quantization is one of the most effective ways to reduce memory consumption of LLMs. However, advanced single-precision quantization methods experience significant accuracy degradation when quantizing to ultra-low bits. Existing mixed-precision quantization methods are quantized by groups with coarse granularity. Employing high precision for group data leads to substantial memory overhead, whereas low precision severely impacts model accuracy. To address this issue, we propose FineQ, software-hardware co-design for low-bit fine-grained mixed-precision quantization of LLMs. First, FineQ partitions the weights into finer-grained clusters and considers the distribution of outliers within these clusters, thus achieving a balance between model accuracy and memory overhead. Then, we propose an outlier protection mechanism within clusters that uses 3 bits to represent outliers and introduce an encoding scheme for index and data concatenation to enable aligned memory access. Finally, we introduce an accelerator utilizing temporal coding that effectively supports the quantization algorithm while simplifying the multipliers in the systolic array. FineQ achieves higher model accuracy compared to the SOTA mixed-precision quantization algorithm at a close average bit-width. Meanwhile, the accelerator achieves up to 1.79x energy efficiency and reduces the area of the systolic array by 61.2%.

Dialogue data has been a key source for understanding learning processes, offering critical insights into how students engage in collaborative discussions and how these interactions shape their knowledge construction. The advent of Large Language Models (LLMs) has introduced promising opportunities for advancing qualitative research, particularly in the automated coding of dialogue data. However, the inherent contextual complexity of dialogue presents unique challenges for these models, especially in understanding and interpreting complex contextual information. This study addresses these challenges by developing a novel LLM-assisted automated coding approach for dialogue data. The novelty of our proposed framework is threefold: 1) We predict the code for an utterance based on dialogue-specific characteristics -- communicative acts and communicative events -- using separate prompts following the role prompts and chain-of-thoughts methods; 2) We engaged multiple LLMs including GPT-4-turbo, GPT-4o, DeepSeek in collaborative code prediction; 3) We leveraged the interrelation between events and acts to implement consistency checking using GPT-4o. In particular, our contextual consistency checking provided a substantial accuracy improvement. We also found the accuracy of act predictions was consistently higher than that of event predictions. This study contributes a new methodological framework for enhancing the precision of automated coding of dialogue data as well as offers a scalable solution for addressing the contextual challenges inherent in dialogue analysis.

The widespread adoption of code language models in software engineering tasks has exposed vulnerabilities to adversarial attacks, especially the identifier substitution attacks. Although existing identifier substitution attackers demonstrate high success rates, they often produce adversarial examples with unnatural code patterns. In this paper, we systematically assess the quality of adversarial examples using LLM-as-a-Judge. Our analysis reveals that over 80% of adversarial examples generated by state-of-the-art identifier substitution attackers (e.g., ALERT) are actually detectable. Based on this insight, we propose EP-Shield, a unified framework for evaluating and purifying identifier substitution attacks via naturalness-aware reasoning. Specifically, we first evaluate the naturalness of code and identify the perturbed adversarial code, then purify it so that the victim model can restore correct prediction. Extensive experiments demonstrate the superiority of EP-Shield over adversarial fine-tuning (up to 83.36% improvement) and its lightweight design 7B parameters) with GPT-4-level performance.